(4S)-2,2'-diamino-1'-[5-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-oxo-8-[(3R)-oxolan-3-yl]-7H-pteridine-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile

C34H42N8O4S — CID 172612595

About (4S)-2,2'-diamino-1'-[5-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-oxo-8-[(3R)-oxolan-3-yl]-7H-pteridine-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile

(4S)-2,2'-diamino-1'-[5-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-oxo-8-[(3R)-oxolan-3-yl]-7H-pteridine-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile (PubChem CID 172612595) has the molecular formula C34H42N8O4S and a molecular weight of 658.83 g/mol. Its IUPAC name is (4S)-2,2'-diamino-1'-[5-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-oxo-8-[(3R)-oxolan-3-yl]-7H-pteridine-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2,2'-diamino-1'-[5-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-oxo-8-[(3R)-oxolan-3-yl]-7H-pteridine-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile
• PubChem CID: 172612595
• Molecular Formula: C34H42N8O4S
• Molecular Weight: 658.83 g/mol
• Exact Mass: 658.30
• IUPAC Name: (4S)-2,2'-diamino-1'-[5-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-oxo-8-[(3R)-oxolan-3-yl]-7H-pteridine-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile
• SMILES: C=C[C@H](Oc1nc(C(=O)C2=C(N)[C@@]3(CCC2)CCCc2sc(N)c(C#N)c23)nc2c1N(C)C(=O)CN2[C@@H]1CCOC1)[C@@H]1CCCN1C
• InChI: InChI=1S/C34H42N8O4S/c1-4-23(22-9-7-14-40(22)2)46-33-27-32(42(17-25(43)41(27)3)19-11-15-45-18-19)38-31(39-33)28(44)20-8-5-12-34(29(20)36)13-6-10-24-26(34)21(16-35)30(37)47-24/h4,19,22-23H,1,5-15,17-18,36-37H2,2-3H3/t19-,22+,23+,34+/m1/s1
• InChIKey: GPJZXVYWIVGMJX-PFAPUFEJSA-N
• XLogP: 3.44
• TPSA: 163.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.83
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-2,2'-diamino-1'-[5-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-oxo-8-[(3R)-oxolan-3-yl]-7H-pteridine-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile?

The IUPAC name of (4S)-2,2'-diamino-1'-[5-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-oxo-8-[(3R)-oxolan-3-yl]-7H-pteridine-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile (CID 172612595) is (4S)-2,2'-diamino-1'-[5-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-oxo-8-[(3R)-oxolan-3-yl]-7H-pteridine-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile.

What is the SMILES notation for (4S)-2,2'-diamino-1'-[5-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-oxo-8-[(3R)-oxolan-3-yl]-7H-pteridine-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile?

The canonical SMILES for (4S)-2,2'-diamino-1'-[5-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-oxo-8-[(3R)-oxolan-3-yl]-7H-pteridine-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile is C=C[C@H](Oc1nc(C(=O)C2=C(N)[C@@]3(CCC2)CCCc2sc(N)c(C#N)c23)nc2c1N(C)C(=O)CN2[C@@H]1CCOC1)[C@@H]1CCCN1C.

What is the InChIKey of (4S)-2,2'-diamino-1'-[5-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-oxo-8-[(3R)-oxolan-3-yl]-7H-pteridine-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile?

The InChIKey is GPJZXVYWIVGMJX-PFAPUFEJSA-N. The full InChI is InChI=1S/C34H42N8O4S/c1-4-23(22-9-7-14-40(22)2)46-33-27-32(42(17-25(43)41(27)3)19-11-15-45-18-19)38-31(39-33)28(44)20-8-5-12-34(29(20)36)13-6-10-24-26(34)21(16-35)30(37)47-24/h4,19,22-23H,1,5-15,17-18,36-37H2,2-3H3/t19-,22+,23+,34+/m1/s1.

What are the key properties of (4S)-2,2'-diamino-1'-[5-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-oxo-8-[(3R)-oxolan-3-yl]-7H-pteridine-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile?

(4S)-2,2'-diamino-1'-[5-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-oxo-8-[(3R)-oxolan-3-yl]-7H-pteridine-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile has a molecular weight of 658.83 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2,2'-diamino-1'-[5-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-oxo-8-[(3R)-oxolan-3-yl]-7H-pteridine-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile is sourced from PubChem (CID 172612595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).